[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol

C26H44O6Si — CID 11598179

IUPAC[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol
SMILESCOc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)CCC[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C26H44O6Si/c1-25(2,3)33(7,8)32-22-19(16-27)10-9-11-21-23(31-26(4,5)30-21)24(22)29-17-18-12-14-20(28-6)15-13-18/h12-15,19,21-24,27H,9-11,16-17H2,1-8H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyBBIFVNOADWHJBG-ZXGKGEBGSA-N
MW480.72 g/mol
LogP5.28
Rot. Bonds7

About [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol

[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol (PubChem CID 11598179) has the molecular formula C26H44O6Si and a molecular weight of 480.72 g/mol. Its IUPAC name is [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol
PubChem CID11598179
Molecular FormulaC26H44O6Si
Molecular Weight480.72 g/mol
Exact Mass480.29
IUPAC Name[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol
SMILESCOc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)CCC[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C26H44O6Si/c1-25(2,3)33(7,8)32-22-19(16-27)10-9-11-21-23(31-26(4,5)30-21)24(22)29-17-18-12-14-20(28-6)15-13-18/h12-15,19,21-24,27H,9-11,16-17H2,1-8H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyBBIFVNOADWHJBG-ZXGKGEBGSA-N
XLogP5.28
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol (CID 11598179) is [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol is COc1ccc(CO[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)CCC[C@H]3OC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is BBIFVNOADWHJBG-ZXGKGEBGSA-N. The full InChI is InChI=1S/C26H44O6Si/c1-25(2,3)33(7,8)32-22-19(16-27)10-9-11-21-23(31-26(4,5)30-21)24(22)29-17-18-12-14-20(28-6)15-13-18/h12-15,19,21-24,27H,9-11,16-17H2,1-8H3/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 480.72 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 11598179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).